ClusterMassTraces

Cluster mass traces occurring in the same map together

Cluster mass traces together found in a mass spectrometric map (MS1 or MS2). Input is a consensus map containing individual mass traces, the output may be spectra containing all clustered features.

Mass traces are clustered independent of precursor traces in another map (this is the more simple approach) and pseudo spectra are created without any precursors assigned. This is useful for

• clustering of features in an MS1 map (isotope traces, charge states etc)
• clustering of features in an SWATH map (fragment ions from the same precursor, isotope traces, charge states etc)

On the clustered fragments in an MS2 map, one can then (optionally) do

• de novo searches
• calculate the most likely precursor(s) and DB-search

The command line parameters of this tool are:

INI file documentation of this tool: